Observation of the bands with $d_{xy}$ orbital character near the Fermi level in NdFeAs$_{1-x}$P$_{x}$O$_{0.9}$F$_{0.1}$ using angle-resolved photoemission spectroscopy

TL;DR

This study uses ARPES to investigate the band structure of NdFeAs$_{1-x}$P$_{x}$O$_{0.9}$F$_{0.1}$, revealing orbital-specific band shifts and reconstructions that correlate with superconducting transition temperature increases.

Contribution

It provides new insights into the orbital-dependent band evolution and band reconstruction in NdFeAs$_{1-x}$P$_{x}$O$_{0.9}$F$_{0.1}$, highlighting the role of $d_{xy}$ orbital in high-$T_c$ superconductivity.

Findings

Observation of $d_{xy}$ orbital band shift with P substitution.

Band reconstruction involving $d_{xy}$ orbital and degenerate $d_{xz}/d_{yz}$ bands.

Correlation between $d_{xy}$ band behavior and $T_c$ enhancement.

Abstract

We studied the band structure of NdFeAs$_{1-x}$P$_{x}$O$_{0.9}$F$_{0.1}$ ($x$ = 0, 0.2, 0.4 and 0.6) using angle-resolved photoemission spectroscopy (ARPES) measurements. Two of the hole bands, ${\alpha}_1$ $(d_{xz})$ and ${\alpha}_3$ $(d_{z^2})$, were observed at the Brillouin zone center in the $P$-polarized light configuration, while the other two hole bands, ${\alpha}_2$ $(d_{yz})$ and ${\gamma}$ $(d_{xy})$, were observed in the $S$-polarized alternative. The observed ${\gamma}$ band shifts downwards as $x$ increases, which is consistent with the theoretical prediction for the change in bond angle of As/P-Fe-As/P. Furthermore, a small amount of the $d_{xy}$ orbital component was observed at the same binding energy as that of the top of the ${\alpha}_1$ band, thus indicating the band reconstruction of the originally degenerate ${\alpha}_1$ and ${\alpha}_2$ $(d_{xz}/d_{yz})$ bands by the unoccupied $d_{xy}$ band. The change in the energy level of the ${\alpha}_1$ band top with $d_{xy}$ orbital character is accompanied by a $T_{c}$ upturn at $0.2 < x < 0.4$. The $T_{c}$ continues to increase as the ${\alpha}_1$ band shifts downward, crossing the Fermi level. The incipient band with the $d_{xy}$ orbital character on its top could be an important ingredient for high $T_{c}$ 1111-type iron-based superconductors.